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Oprea1_828431,ASN 04369309, 3-[[(4-methoxyphenyl)methyl-[[1-[(4-methox

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摘 要:Oprea1_828431,ASN 04369309, 3-[[(4-methoxyphenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl],methyl]amino]methyl]-7-methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5=CC=C(C=C5),OC,InChI: In
[Synonyms]
Oprea1_828431
ASN 04369309

[Structure]
Oprea1_828431,ASN 04369309, 3-[[(4-methoxyphenyl)methyl-[[1-[(4-methox

[ Properties Computed from Structure]
Molecular Weight510.5869 [g/mol]
Molecular FormulaC29H30N6O3
XLogP3.3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count10
Tautomer Count2
Exact Mass510.237939
MonoIsotopic Mass510.237939
Topological Polar Surface Area94.4
Heavy Atom Count38
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[(4-methoxyphenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]
methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5=CC=C(C=C5)
OC
InChI: InChI=1/C29H30N6O3/c1-20-4-9-23-15-24(29(36)30-27(23)14-20)18-34(16-21-
5-10-25(37-2)11-6-21)19-28-31-32-33-35(28)17-22-7-12-26(38-3)13-8-22/h4-
15H,16-19H2,1-3H3,(H,30,36)/f/h30H

 
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